5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin

C96H150N4O4 — CID 136740509

IUPAC5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C96H150N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-73-101-91-71-61-81(77-93(91)103-75-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)95-87-67-63-83(97-87)79-85-65-69-89(99-85)96(90-70-66-86(100-90)80-84-64-68-88(95)98-84)82-62-72-92(102-74-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)94(78-82)104-76-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-72,77-80,97,100H,5-60,73-76H2,1-4H3/b83-79-,84-80-,85-79-,86-80-,95-87-,95-88-,96-89-,96-90-
InChIKeyUSTRNUJTKHCOLL-WFSSSMDSSA-N
MW1424.28 g/mol
LogP31.43
Rot. Bonds66

About 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin

5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136740509) has the molecular formula C96H150N4O4 and a molecular weight of 1424.28 g/mol. Its IUPAC name is 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
PubChem CID136740509
Molecular FormulaC96H150N4O4
Molecular Weight1424.28 g/mol
Exact Mass1423.17
IUPAC Name5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C96H150N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-73-101-91-71-61-81(77-93(91)103-75-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)95-87-67-63-83(97-87)79-85-65-69-89(99-85)96(90-70-66-86(100-90)80-84-64-68-88(95)98-84)82-62-72-92(102-74-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)94(78-82)104-76-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-72,77-80,97,100H,5-60,73-76H2,1-4H3/b83-79-,84-80-,85-79-,86-80-,95-87-,95-88-,96-89-,96-90-
InChIKeyUSTRNUJTKHCOLL-WFSSSMDSSA-N
XLogP31.43
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001424.28
LogP ≤ 531.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
3-[4-[15-(4-dodecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dichloride
CID 135535833
5,15-bis(3,5-dioctoxyphenyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin
CID 135399947
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
CID 86056630
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 135456185
5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin (CID 136740509) is 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is USTRNUJTKHCOLL-WFSSSMDSSA-N. The full InChI is InChI=1S/C96H150N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-73-101-91-71-61-81(77-93(91)103-75-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)95-87-67-63-83(97-87)79-85-65-69-89(99-85)96(90-70-66-86(100-90)80-84-64-68-88(95)98-84)82-62-72-92(102-74-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)94(78-82)104-76-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-72,77-80,97,100H,5-60,73-76H2,1-4H3/b83-79-,84-80-,85-79-,86-80-,95-87-,95-88-,96-89-,96-90-.
What are the key properties of 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin?
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 1424.28 g/mol, XLogP of 31.43, 66 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136740509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).